4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine

C23H34N6O3S — CID 72724724

IUPAC4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(C)c(NC2CCCCC2)n1
InChIInChI=1S/C23H34N6O3S/c1-17-16-24-23(27-22(17)25-18-7-5-4-6-8-18)26-20-10-9-19(15-21(20)32-2)28-11-13-29(14-12-28)33(3,30)31/h9-10,15-16,18H,4-8,11-14H2,1-3H3,(H2,24,25,26,27)
InChIKeySXXQEQGWPMFNMQ-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.36
Rot. Bonds7

About 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine

4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 72724724) has the molecular formula C23H34N6O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
PubChem CID72724724
Molecular FormulaC23H34N6O3S
Molecular Weight474.63 g/mol
Exact Mass474.24
IUPAC Name4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(C)c(NC2CCCCC2)n1
InChIInChI=1S/C23H34N6O3S/c1-17-16-24-23(27-22(17)25-18-7-5-4-6-8-18)26-20-10-9-19(15-21(20)32-2)28-11-13-29(14-12-28)33(3,30)31/h9-10,15-16,18H,4-8,11-14H2,1-3H3,(H2,24,25,26,27)
InChIKeySXXQEQGWPMFNMQ-UHFFFAOYSA-N
XLogP3.36
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine (CID 72724724) is 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(C)c(NC2CCCCC2)n1.
What is the InChIKey of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is SXXQEQGWPMFNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3S/c1-17-16-24-23(27-22(17)25-18-7-5-4-6-8-18)26-20-10-9-19(15-21(20)32-2)28-11-13-29(14-12-28)33(3,30)31/h9-10,15-16,18H,4-8,11-14H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 474.63 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 72724724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).